2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C20H18N4O2 — CID 118715181

IUPAC2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnc3)c2n1
InChIInChI=1S/C20H18N4O2/c1-14-6-7-17-16(10-19(25)26)12-24(20(17)22-14)18-5-3-2-4-15(18)11-23-9-8-21-13-23/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyCPHHAHUHCGGASX-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.21
Rot. Bonds5

About 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715181) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715181
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnc3)c2n1
InChIInChI=1S/C20H18N4O2/c1-14-6-7-17-16(10-19(25)26)12-24(20(17)22-14)18-5-3-2-4-15(18)11-23-9-8-21-13-23/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyCPHHAHUHCGGASX-UHFFFAOYSA-N
XLogP3.21
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

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[4-(2-ethyl-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715181) is 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccccc3Cn3ccnc3)c2n1.
What is the InChIKey of 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is CPHHAHUHCGGASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-14-6-7-17-16(10-19(25)26)12-24(20(17)22-14)18-5-3-2-4-15(18)11-23-9-8-21-13-23/h2-9,12-13H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(imidazol-1-ylmethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).